Isotridecyl isononanoate

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Vapour Pressure – Isotridecyl isononanoate – T.E.S.T.
1 Substance
1.1 CAS number 42131-27-1
1.2 EC number 255-673-5
1.3 Chemical name
IUPAC 11-Methyldodecyl 7-methyloctanoate
Other Octanoic acid, 7-methyl-, 11-methyldodecyl ester
Other Isotridecyl isononanoate
1.4 Structural formula

1.5 Structure codes
SMILES O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C
InChI InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
Other
Stereochemical features N/A

2 General Information
2.1 Date of QPRF 20 April 2018
2.2 Author and contact details Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD

3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Vapour pressure
Dependent variable VP (mmHg)
3.2 Algorithm (OECD Principle 2)
Model or submodel name US EPA T.E.S.T Vapor pressure at 25°C; Consensus method
Model version 4.2
Reference to QMRF There is no QMRF available and provided by US EPA, respectively.
Predicted values (model result) Vapor pressure at 25°C = 5.49 x 10-6 mmHg (consesnus)
Vapor pressure at 25°C = 2.68 x 10-6 mmHg (group contribution method)

Predicted values (comments) Unit conversion provided by the software
Input for prediction Smiles
Descriptor values Due to the large number of descriptors used all information are attached in the software printout section.
3.3 Applicability domain (OECD Principle 3)
Domains i. Query structure is within the domain of the model
ii. All descriptors of the query structure are within ranges
iii. Considerations on the mechanism domain are not applicable since statistical model
Structural analogues i. CAS 112-10-7, Isopropyl stearate
ii. CAS 142-91-6, Isopropyl palmitate
iii. CAS 110-27-0, Isopropyl myristate
iv. CAS 111-61-5, Ethyl stearate

Consideration on structural analogues With 97.3% the average similarity of the four most similar structures in the training set to the query structure is considered high. Predicted and experimental values of similar structures vary by a factor of up to 17.8 which is above a default factor of 10 often used in traditional risk assessment of environmental chemicals to compensate for uncertainties*. Furthermore the individual models used to form the consensus also all show statistics greater than this value (Hierarchical clustering = 15.5, Group contribution = 11.7, FDA = 19.5, Nearest neighbor= 28.2). Hence concordance between predicted and actual value (accuracy) is considered low.
3.4 The uncertainty of the prediction (OECD principle 4)
High similarity of the structures suggests confidence in the prediction, But the poor concordance highlighted above suggests some uncertainty which is further supported by the MAE (mean absolute error) of the prediction with the training set and the external test set which are both higher than the MAE of the entire set. The group contribution method shows the best statistics with an MAE which is lower than the test set, but not for the external set. Furthermore the variation is also the lowest of the models.
3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
Not applicable since statistical model

4 Adequacy (Optional)
4.1 Regulatory purpose Vapour Pressure endpoint for REACh registration.

4.2 Approach for regulatory interpretation of the model result
Unit conversion provided by the software.

4.3 Outcome The predicted values from all models show poor concordance and error statistics. As a result these values are not individually reported here but the full printouts can be viewed below.
The model with the least unacceptable result is the group contribution model which has the closest concordance of results and the least error from the training set.
The consensus provides the predicted value of 5.49x10-6 mmHg (7.32x10-4 Pa) whereas the group contribution model predicts a value of 2.x10-6 mmHg (3.73x10-4 Pa).

4.4 Conclusion Due to the poor predictions statistics assessed above the models cannot be considered reliable and thus should not be used to form a conclusion.
*Stedeford, T.; Zhao, Q.J.; Dourson, M.L.; Banasik, M.; Hsu, C.H. The application of non-default uncertainty factors in the US EPA’s Integrated Risk Information System (IRIS). Part I: UFL, UFS, and “Other uncertainty factors”. J. Environ. Sci. Heal. C 2007, 25, 245–279.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Principle of test: QSAR to predict vapour pressure
- Short description of test conditions: n/a
- Parameters analysed / observed: vapour pressure

Temp.:

25 °C

Vapour pressure:

0.001 Pa

Remarks on result:

other: Consensus model

Key result

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: group contribution model

Vapour Pressure – Isotridecyl isononanoate – T.E.S.T.
1	Substance
	1.1	CAS number			42131-27-1
	1.2	EC number			255-673-5
	1.3	Chemical name
			IUPAC		11-Methyldodecyl 7-methyloctanoate
			Other		Octanoic acid, 7-methyl-, 11-methyldodecyl ester
			Other		Isotridecyl isononanoate
	1.4	Structural formula
	1.5	Structure codes
			SMILES		O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C
			InChI		InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
			Other
			Stereochemical features		N/A
2	General Information
	2.1	Date of QPRF			20 April 2018
	2.2	Author and contact details			Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD
3	Prediction
	3.1	Endpoint (OECD Principle 1)
			Endpoint		Vapour pressure
			Dependent variable		VP (mmHg)
	3.2	Algorithm (OECD Principle 2)
			Model or submodel name		US EPA T.E.S.T Vapor pressure at 25°C; Consensus method
			Model version		4.2
			Reference to QMRF		There is no QMRF available and provided by US EPA, respectively.
			Predicted values (model result)		Vapor pressure at 25°C = 5.49 x 10^-6mmHg (consesnus) Vapor pressure at 25°C = 2.68 x 10^-6mmHg (group contribution method)
			Predicted values (comments)		Unit conversion provided by the software
			Input for prediction		Smiles
			Descriptor values		Due to the large number of descriptors used all information are attached in the software printout section.
	3.3	Applicability domain (OECD Principle 3)
			Domains		i.	Query structure is within the domain of the model
					ii.	All descriptors of the query structure are within ranges
					iii.	Considerations on the mechanism domain are not applicable since statistical model
			Structural analogues		i. CAS 112-10-7, Isopropyl stearate ii. CAS 142-91-6, Isopropyl palmitate iii. CAS 110-27-0, Isopropyl myristate iv. CAS 111-61-5, Ethyl stearate
			Consideration on structural analogues		With 97.3% the average similarity of the four most similar structures in the training set to the query structure is considered high. Predicted and experimental values of similar structures vary by a factor of up to 17.8 which is above a default factor of 10 often used in traditional risk assessment of environmental chemicals to compensate for uncertainties*. Furthermore the individual models used to form the consensus also all show statistics greater than this value (Hierarchical clustering = 15.5, Group contribution = 11.7, FDA = 19.5, Nearest neighbor= 28.2). Hence concordance between predicted and actual value (accuracy) is considered low.
	3.4	The uncertainty of the prediction (OECD principle 4)
					High similarity of the structures suggests confidence in the prediction, But the poor concordance highlighted above suggests some uncertainty which is further supported by the MAE (mean absolute error) of the prediction with the training set and the external test set which are both higher than the MAE of the entire set. The group contribution method shows the best statistics with an MAE which is lower than the test set, but not for the external set. Furthermore the variation is also the lowest of the models.
	3.5	The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
					Not applicable since statistical model
4	Adequacy (Optional)
	4.1	Regulatory purpose			Vapour Pressure endpoint for REACh registration.
	4.2	Approach for regulatory interpretation of the model result
					Unit conversion provided by the software.
	4.3	Outcome			The predicted values from all models show poor concordance and error statistics. As a result these values are not individually reported here but the full printouts can be viewed below. The model with the least unacceptable result is the group contribution model which has the closest concordance of results and the least error from the training set. The consensus provides the predicted value of 5.49x10^-6mmHg (7.32x10^-4Pa) whereas the group contribution model predicts a value of 2.x10^-6mmHg (3.73x10^-4Pa).
	4.4	Conclusion			Due to the poor predictions statistics assessed above the models cannot be considered reliable and thus should not be used to form a conclusion.
*Stedeford, T.; Zhao, Q.J.; Dourson, M.L.; Banasik, M.; Hsu, C.H. The application of non-default uncertainty factors in the US EPA’s Integrated Risk Information System (IRIS). Part I: UFL, UFS, and “Other uncertainty factors”. J. Environ. Sci. Heal. C 2007, 25, 245–279.

Conclusions:

The predicted values from all models show poor concordance and error statistics. As a result these values are not individually reported here but the full printouts can be viewed below.
The model with the least unacceptable result is the group contribution model which has the closest concordance of results and the least error from the training set.
The consensus provides the predicted value of 5.49x10^-6 mmHg (7.32x10^-4 Pa) whereas the group contribution model predicts a value of 2.x10^-6 mmHg (3.73x10^-4 Pa).

Due to the poor predictions statistics assessed above the models cannot be considered reliable and thus should not be used to form a conclusion.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Vapour pressure of Isotridecyl isononanoate – EPI Suite 4.11- MPBPWIN v 1.43
1 Substance
1.1 CAS number 42131-27-1
1.2 EC number 255-673-5
1.3 Chemical name
IUPAC 11-Methyldodecyl 7-methyloctanoate
Other (ISO) Octanoic acid, 7-methyl-, 11-methyldodecyl ester
Other Isotridecyl isononanoate
1.4 Structural formula

1.5 Structure codes
SMILES O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C
InChI InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
Other
Stereochemical features N/A

2 General Information
2.1 Date of QPRF 20 April 2018
2.2 Author and contact details Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD

3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Vapour Pressure
Dependent variable VP (mmHg)
3.2 Algorithm (OECD Principle 2)
Model or submodel name MPBPWIN
Model version MPBPWIN ™ v1.43
part of EPI Suite™ 4.11
Reference to QMRF There is no QMRF available. Information to EPI Suite™ models can be found in the Help files for the models provided by the EPA. Further information can also be found at the EPI Suite website https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface.
For information similar to those provided in the QMRF it is also referred to section below MPBPWIN Estimation Methodology, Accuracy, & Domain.
Predicted values (model result) Antoine Method: 1.61x10-3 mm Hg (0.215 Pa)
Modified Grain Method: 1.74x10-3 mmHg (0.232 Pa)
Mackay Method: 3.06x10-3 mmHg ( 0.408 Pa)
Predicted values (comments) According to the MPBPWIN helpfile, for liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates.
Therefore Vapour Pressure = 1.68x10-3 mmHg (0.223 Pa)

Input for prediction Smiles
Measured melting point: none entered
Measured boiling point: 275 °C (study: 272-279°C)
Calculated descriptor values n/a
3.3 Applicability domain (OECD Principle 3)
Domains i. No applicability domain is identified by the software authors; however they do suggest that one domain worth considering would be the minimum and maximum molecular weights of the test set compounds.
The predicted compound is in the Domain of the Test set: 16.04≤ Mr ≤ 943.17


Structural analogues EPISUITE (MPBPWIN) does not provide information on structural analogues due to the nature of the regression algorithm.

Consideration on structural analogues Not applicable, see above.
3.4 The uncertainty of the prediction (OECD principle 4)
The uncertainty is not measurable for individual predictions where the molecular weight lies within the applicability domain, however a detailed explanation of the mean error is reported in the Estimation Methodology, Accuracy, & Domain section below.

3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
EPISUITE (MPBPWIN) based on regression algorithm

4 Adequacy (Optional)
4.1 Regulatory purpose Partition coefficient endpoint for REACh registration.

4.2 Approach for regulatory interpretation of the model result
No unit conversion necessary (unitless)

4.3 Outcome As the molecular weight of the target molecule is within the applicability domain proposed by the model authors some confidence can be taken from the prediction. Furthermore, the explanatory notes for the model (see below) explain that the use of accurate measured melting and boiling points vastly improve the prediction statistics, affording some confidence in the prediction. Therefore moderate confidence can be placed in the prediction. Also reported below is the output file for a prediction ran without the measured data which can be seen to vastly change the result.

4.4 Conclusion The prediction of vapour pressure as 1.68x10-3 mmHg (0.223 Pa) is considered to be of moderate reliability.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Principle of test: QSAR to predict vapour pressure
- Short description of test conditions: n/a
- Parameters analysed / observed: vapour pressure

Key result

Temp.:

25 °C

Vapour pressure:

0.223 Pa

Vapour pressure of Isotridecyl isononanoate – EPI Suite 4.11- MPBPWIN v 1.43
1	Substance
	1.1	CAS number			42131-27-1
	1.2	EC number			255-673-5
	1.3	Chemical name
			IUPAC		11-Methyldodecyl 7-methyloctanoate
			Other (ISO)		Octanoic acid, 7-methyl-, 11-methyldodecyl ester
			Other		Isotridecyl isononanoate
	1.4	Structural formula
	1.5	Structure codes
			SMILES		O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C
			InChI		InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
			Other
			Stereochemical features		N/A
2	General Information
	2.1	Date of QPRF			20 April 2018
	2.2	Author and contact details			Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD
3	Prediction
	3.1	Endpoint (OECD Principle 1)
			Endpoint		Vapour Pressure
			Dependent variable		VP (mmHg)
	3.2	Algorithm (OECD Principle 2)
			Model or submodel name		MPBPWIN
			Model version		MPBPWIN ™ v1.43 part of EPI Suite™ 4.11
			Reference to QMRF		There is no QMRF available. Information to EPI Suite™ models can be found in the Help files for the models provided by the EPA. Further information can also be found at the EPI Suite websitehttps://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface. For information similar to those provided in the QMRF it is also referred to section below MPBPWIN Estimation Methodology, Accuracy, & Domain.
			Predicted values (model result)		Antoine Method: 1.61x10^-3mm Hg (0.215 Pa) Modified Grain Method: 1.74x10^-3mmHg (0.232 Pa) Mackay Method: 3.06x10^-3mmHg ( 0.408 Pa)
			Predicted values (comments)		According to the MPBPWIN helpfile, for liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates. Therefore Vapour Pressure = 1.68x10^-3mmHg (0.223 Pa)
			Input for prediction		Smiles Measured melting point: none entered Measured boiling point: 275 °C (study: 272-279°C)
			Calculated descriptor values		n/a
	3.3	Applicability domain (OECD Principle 3)
			Domains		i.	No applicability domain is identified by the software authors; however they do suggest that one domain worth considering would be the minimum and maximum molecular weights of the test set compounds. The predicted compound is in the Domain of the Test set: 16.04≤ Mr≤ 943.17
			Structural analogues		EPISUITE (MPBPWIN) does not provide information on structural analogues due to the nature of the regression algorithm.
			Consideration on structural analogues		Not applicable, see above.
	3.4	The uncertainty of the prediction (OECD principle 4)
					The uncertainty is not measurable for individual predictions where the molecular weight lies within the applicability domain, however a detailed explanation of the mean error is reported in the Estimation Methodology, Accuracy, & Domain section below.
	3.5	The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
					EPISUITE (MPBPWIN) based on regression algorithm
4	Adequacy (Optional)
	4.1	Regulatory purpose			Partition coefficient endpoint for REACh registration.
	4.2	Approach for regulatory interpretation of the model result
					No unit conversion necessary (unitless)
	4.3	Outcome			As the molecular weight of the target molecule is within the applicability domain proposed by the model authors some confidence can be taken from the prediction. Furthermore, the explanatory notes for the model (see below) explain that the use of accurate measured melting and boiling points vastly improve the prediction statistics, affording some confidence in the prediction. Therefore moderate confidence can be placed in the prediction. Also reported below is the output file for a prediction ran without the measured data which can be seen to vastly change the result.
	4.4	Conclusion			The prediction of vapour pressure as 1.68x10^-3mmHg (0.223 Pa) is considered to be of moderate reliability.

Conclusions:

As the molecular weight of the target molecule is within the applicability domain proposed by the model authors some confidence can be taken from the prediction. Furthermore, the explanatory notes for the model (see below) explain that the use of accurate measured melting and boiling points vastly improve the prediction statistics, affording some confidence in the prediction. Therefore moderate confidence can be placed in the prediction. Also reported below is the output file for a prediction ran without the measured data which can be seen to vastly change the result.

The prediction of vapour pressure as 1.68x10-3 mmHg (0.223 Pa) is considered to be of moderate reliability.

Description of key information

three predicitons were made from the models used to assess the endpoint: the MPBPWIN model is prefered due to its taking into account measured melting and boiling point data to come to this conclusion

MPBPWIN:

1.68x10^-3mmHg (0.223 Pa)

TEST consensus:

5.49x10^-6mmHg (7.32x10^-4Pa)

TEST group contribution

2.x10^-6mmHg (3.73x10^-4Pa).

Key value for chemical safety assessment

Vapour pressure:

0.223 Pa

at the temperature of:

25 °C